ACCESSION: MSBNK-NaToxAq-NA003562
RECORD_TITLE: Atropine; LC-ESI-ITFT; MS2; CE: 100%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2292

CH$NAME: Atropine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₃NO₃
CH$EXACT_MASS: 289.1678
CH$SMILES: CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3
CH$IUPAC: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
CH$LINK: CAS 51-55-8
CH$LINK: CHEBI 16684
CH$LINK: KEGG C01479
CH$LINK: INCHIKEY RKUNBYITZUJHSG-SPUOUPEWSA-N
CH$LINK: CHEMSPIDER 10194105
CH$LINK: COMPTOX DTXSID4020113

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.854 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 143.0015
MS$FOCUSED_ION: PRECURSOR_M/Z 290.1751
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.14.1

PK$SPLASH: splash10-0006-9300000000-cb3d3ba0216c67850c1d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.35
  68.0494 C4H6N+ 1 68.0495 -0.75
  70.0651 C4H8N+ 1 70.0651 0.02
  77.0386 C6H5+ 1 77.0386 0.31
  79.0543 C6H7+ 1 79.0542 0.33
  82.0651 C5H8N+ 1 82.0651 0.29
  83.0729 C5H9N+ 1 83.073 -0.41
  91.0542 C7H7+ 1 91.0542 0.21
  93.0699 C7H9+ 1 93.0699 0.09
  94.0652 C6H8N+ 1 94.0651 0.92
  95.049 C6H7O+ 1 95.0491 -1.6
  95.0729 C6H9N+ 1 95.073 -0.3
  95.0855 C7H11+ 1 95.0855 -0.57
  96.0807 C6H10N+ 1 96.0808 -0.69
  98.0965 C6H12N+ 1 98.0964 0.51
  103.0542 C8H7+ 1 103.0542 0.04
  108.0809 C7H10N+ 1 108.0808 0.81
  109.0888 C7H11N+ 1 109.0886 1.58
  121.0648 C8H9O+ 1 121.0648 0.36
  124.1121 C8H14N+ 1 124.1121 0.33
  140.1068 C8H14NO+ 1 140.107 -1.04
  142.1226 C8H16NO+ 1 142.1226 -0.18
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  67.0542 36425.7 384
  68.0494 7647.7 80
  70.0651 5817.1 61
  77.0386 26721.5 282
  79.0543 4230.5 44
  82.0651 12234.9 129
  83.0729 7347.9 77
  91.0542 54617.6 576
  93.0699 94563.8 999
  94.0652 2448 25
  95.049 2907.7 30
  95.0729 4166 44
  95.0855 7553 79
  96.0807 7010.7 74
  98.0965 7748.9 81
  103.0542 52144.7 550
  108.0809 1676.9 17
  109.0888 2577.6 27
  121.0648 5660.8 59
  124.1121 44209.8 467
  140.1068 3168.1 33
  142.1226 12132.7 128
//